Materials Data on Pr4Fe3Si4Ru by Materials Project

Abstract

Pr4RuFe3Si4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 9-coordinate geometry to two equivalent Ru, two equivalent Fe, and five Si atoms. Both Pr–Ru bond lengths are 3.08 Å. Both Pr–Fe bond lengths are 3.08 Å. There are four shorter (3.13 Å) and one longer (3.67 Å) Pr–Si bond lengths. In the second Pr site, Pr is bonded in a 9-coordinate geometry to four equivalent Fe and five Si atoms. All Pr–Fe bond lengths are 3.02 Å. There are four shorter (3.12 Å) and one longer (3.68 Å) Pr–Si bond lengths. Ru is bonded in a 12-coordinate geometry to four equivalent Pr, four equivalent Fe, and four equivalent Si atoms. All Ru–Fe bond lengths are 2.93 Å. All Ru–Si bond lengths are 2.39 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 8-coordinate geometry to four equivalent Pr and four equivalent Si atoms. All Fe–Si bond lengths are 2.35 Å. In the second Fe site, Fe is bonded to four equivalent Pr, four equivalent Ru, and four equivalent Si atoms to form a mixture of distorted corner and face-sharing FePr4Si4Ru4 cuboctahedra. All Fe–Si bond lengths are 2.39 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Pr and four equivalent Fe atoms. In the second Si site, Si is bonded in a 2-coordinate geometry to five Pr, two equivalent Ru, and two equivalent Fe atoms.